4-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 620441
• Molecular Formular: C29H34N6O
• Molecular Mass: 482.61986
• Monoisotopic Mass: 482.27940974
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C29H34N6O/c36-28(34-16-14-33(15-17-34)23-9-2-3-10-23)25-19-31-35(27(25)21-12-13-21)29-30-18-22-8-5-7-20-6-1-4-11-24(20)26(22)32-29/h1,4,6,11,18-19,21,23H,2-3,5,7-10,12-17H2
• InChIKey: JNLIXLGSXAKUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC Traditional name: 4-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• Synonyms: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.791049
• LogD (pH = 7.4): 4.4981112
• Log P: 4.9782457
• Molar Refractivity: 142.3536 cm^3
• Polarizability: 54.75018 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.93
• LOG S: -6.22
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4